2,2-diphosphonoethyl-dimethyl-octylphosphanium

C12H30O6P3+ — CID 25023873

IUPAC2,2-diphosphonoethyl-dimethyl-octylphosphanium
SMILESCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H29O6P3/c1-4-5-6-7-8-9-10-19(2,3)11-12(20(13,14)15)21(16,17)18/h12H,4-11H2,1-3H3,(H3-,13,14,15,16,17,18)/p+1
InChIKeyNMFRBBAZKUTNDW-UHFFFAOYSA-O
MW363.29 g/mol
LogP3.31
Rot. Bonds11

About 2,2-diphosphonoethyl-dimethyl-octylphosphanium

2,2-diphosphonoethyl-dimethyl-octylphosphanium (PubChem CID 25023873) has the molecular formula C12H30O6P3+ and a molecular weight of 363.29 g/mol. Its IUPAC name is 2,2-diphosphonoethyl-dimethyl-octylphosphanium.

Molecular Properties

Compound Name2,2-diphosphonoethyl-dimethyl-octylphosphanium
PubChem CID25023873
Molecular FormulaC12H30O6P3+
Molecular Weight363.29 g/mol
Exact Mass363.12
IUPAC Name2,2-diphosphonoethyl-dimethyl-octylphosphanium
SMILESCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H29O6P3/c1-4-5-6-7-8-9-10-19(2,3)11-12(20(13,14)15)21(16,17)18/h12H,4-11H2,1-3H3,(H3-,13,14,15,16,17,18)/p+1
InChIKeyNMFRBBAZKUTNDW-UHFFFAOYSA-O
XLogP3.31
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
CID 173084033
CID 173084033
dodecane;phosphoric acid
CID 88801558
decyl-dimethyl-nonylphosphanium
CID 87732648
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610

Frequently Asked Questions

What is the IUPAC name of 2,2-diphosphonoethyl-dimethyl-octylphosphanium?
The IUPAC name of 2,2-diphosphonoethyl-dimethyl-octylphosphanium (CID 25023873) is 2,2-diphosphonoethyl-dimethyl-octylphosphanium.
What is the SMILES notation for 2,2-diphosphonoethyl-dimethyl-octylphosphanium?
The canonical SMILES for 2,2-diphosphonoethyl-dimethyl-octylphosphanium is CCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2,2-diphosphonoethyl-dimethyl-octylphosphanium?
The InChIKey is NMFRBBAZKUTNDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H29O6P3/c1-4-5-6-7-8-9-10-19(2,3)11-12(20(13,14)15)21(16,17)18/h12H,4-11H2,1-3H3,(H3-,13,14,15,16,17,18)/p+1.
What are the key properties of 2,2-diphosphonoethyl-dimethyl-octylphosphanium?
2,2-diphosphonoethyl-dimethyl-octylphosphanium has a molecular weight of 363.29 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphosphonoethyl-dimethyl-octylphosphanium is sourced from PubChem (CID 25023873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).